REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2aag_1_A DATA FIRST_RESID 1 DATA SEQUENCE PLLKFDLFYG RTDAQIKSLL DAAHGAMVDA FGVPANDRYQ TVSQHRPGEM DATA SEQUENCE VLEDTGLGYG RSSAVVLLTV ISRPRSEEQK VCFYKLLTGA LERDCGISPD DATA SEQUENCE DVIVALVENS DADWSFGRGR AEFLTGDLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.486 177.300 0.310 0.000 1.155 1 P CA 0.000 63.157 63.100 0.096 0.000 0.800 1 P CB 0.000 31.806 31.700 0.177 0.000 0.726 2 L N 1.262 122.748 121.223 0.437 0.000 2.333 2 L HA 0.597 4.901 4.340 -0.060 0.000 0.280 2 L C -1.306 175.722 176.870 0.263 0.000 1.004 2 L CA -0.796 54.294 54.840 0.416 0.000 0.820 2 L CB 1.018 43.340 42.059 0.439 0.000 1.247 2 L HN 0.311 nan 8.230 nan 0.000 0.416 3 L N 5.491 126.850 121.223 0.227 0.000 2.319 3 L HA 0.476 4.780 4.340 -0.060 0.000 0.281 3 L C -0.524 176.354 176.870 0.013 0.000 1.005 3 L CA -0.651 54.218 54.840 0.049 0.000 0.828 3 L CB 1.738 43.831 42.059 0.058 0.000 1.227 3 L HN 0.538 nan 8.230 nan 0.000 0.415 4 K N 4.218 124.552 120.400 -0.109 0.000 2.339 4 K HA 0.531 4.814 4.320 -0.060 0.000 0.264 4 K C -1.249 175.271 176.600 -0.135 0.000 0.986 4 K CA -0.463 55.819 56.287 -0.009 0.000 0.866 4 K CB 1.682 34.201 32.500 0.032 0.000 1.103 4 K HN 0.194 nan 8.250 nan 0.000 0.441 5 F N 1.595 121.584 119.950 0.066 0.000 2.420 5 F HA 0.247 4.740 4.527 -0.056 0.000 0.342 5 F C 0.499 176.316 175.800 0.028 0.000 1.113 5 F CA -0.530 57.496 58.000 0.044 0.000 1.059 5 F CB 1.185 40.207 39.000 0.037 0.000 1.128 5 F HN 0.328 nan 8.300 nan 0.000 0.475 6 D N 4.996 125.492 120.400 0.160 0.000 2.391 6 D HA 0.552 5.155 4.640 -0.060 0.000 0.245 6 D C -0.649 175.664 176.300 0.021 0.000 1.069 6 D CA -0.175 53.893 54.000 0.113 0.000 0.831 6 D CB 2.096 42.897 40.800 0.002 0.000 1.204 6 D HN 0.490 nan 8.370 nan 0.000 0.503 7 L N -1.758 119.481 121.223 0.026 0.000 2.341 7 L HA 0.658 4.962 4.340 -0.060 0.000 0.254 7 L C -1.049 175.754 176.870 -0.110 0.000 1.040 7 L CA -1.080 53.719 54.840 -0.067 0.000 0.837 7 L CB 1.345 43.412 42.059 0.015 0.000 1.425 7 L HN -0.026 nan 8.230 nan 0.000 0.414 8 F N 0.299 120.295 119.950 0.076 0.000 2.399 8 F HA 0.444 4.937 4.527 -0.057 0.000 0.342 8 F C 0.237 176.069 175.800 0.053 0.000 1.106 8 F CA 0.044 58.098 58.000 0.089 0.000 1.196 8 F CB 0.355 39.415 39.000 0.100 0.000 1.163 8 F HN 0.286 nan 8.300 nan 0.000 0.547 9 Y N 1.028 121.493 120.300 0.275 0.000 2.986 9 Y HA 0.239 4.754 4.550 -0.058 0.000 0.342 9 Y C 1.325 177.303 175.900 0.130 0.000 1.275 9 Y CA 1.402 59.594 58.100 0.152 0.000 1.527 9 Y CB 0.045 38.573 38.460 0.114 0.000 1.296 9 Y HN 0.761 nan 8.280 nan 0.000 0.628 10 G N 1.527 110.490 108.800 0.271 0.000 2.977 10 G HA2 -0.121 3.803 3.960 -0.060 0.000 0.211 10 G HA3 -0.121 3.803 3.960 -0.060 0.000 0.211 10 G C 0.061 175.027 174.900 0.110 0.000 0.994 10 G CA -0.780 44.418 45.100 0.164 0.000 0.795 10 G HN 0.478 nan 8.290 nan 0.000 0.518 11 R N 1.792 122.353 120.500 0.102 0.000 2.459 11 R HA 0.543 4.847 4.340 -0.060 0.000 0.281 11 R C 1.076 177.408 176.300 0.053 0.000 1.050 11 R CA 0.360 56.496 56.100 0.059 0.000 1.055 11 R CB 0.840 31.161 30.300 0.035 0.000 1.045 11 R HN 0.347 nan 8.270 nan 0.000 0.495 12 T N -1.490 113.084 114.554 0.034 0.000 2.748 12 T HA 0.009 4.323 4.350 -0.060 0.000 0.304 12 T C 0.703 175.410 174.700 0.013 0.000 1.041 12 T CA -0.657 61.458 62.100 0.025 0.000 1.033 12 T CB 0.593 69.470 68.868 0.015 0.000 0.995 12 T HN 0.400 nan 8.240 nan 0.000 0.536 13 D N 0.591 120.996 120.400 0.009 0.000 2.178 13 D HA 0.029 4.632 4.640 -0.060 0.000 0.202 13 D C 2.321 178.611 176.300 -0.016 0.000 0.974 13 D CA 1.451 55.449 54.000 -0.004 0.000 0.841 13 D CB -0.734 40.066 40.800 -0.000 0.000 0.953 13 D HN 0.725 nan 8.370 nan 0.000 0.478 14 A N 0.551 123.364 122.820 -0.011 0.000 1.908 14 A HA -0.249 4.035 4.320 -0.060 0.000 0.218 14 A C 2.087 179.657 177.584 -0.023 0.000 1.181 14 A CA 1.510 53.537 52.037 -0.016 0.000 0.627 14 A CB -0.579 18.415 19.000 -0.010 0.000 0.818 14 A HN 0.235 nan 8.150 nan 0.000 0.445 15 Q N -0.742 119.047 119.800 -0.018 0.000 2.123 15 Q HA -0.011 4.293 4.340 -0.060 0.000 0.199 15 Q C 2.013 177.987 176.000 -0.044 0.000 0.966 15 Q CA 1.202 56.992 55.803 -0.022 0.000 0.845 15 Q CB -0.247 28.488 28.738 -0.006 0.000 0.907 15 Q HN 0.735 nan 8.270 nan 0.000 0.439 16 I N 0.936 121.476 120.570 -0.049 0.000 2.226 16 I HA -0.302 3.832 4.170 -0.060 0.000 0.245 16 I C 2.511 178.557 176.117 -0.118 0.000 1.100 16 I CA 1.163 62.408 61.300 -0.092 0.000 1.374 16 I CB -0.225 37.729 38.000 -0.077 0.000 1.057 16 I HN 0.158 nan 8.210 nan 0.000 0.413 17 K N 0.687 121.038 120.400 -0.082 0.000 2.097 17 K HA -0.165 4.119 4.320 -0.060 0.000 0.206 17 K C 2.252 178.807 176.600 -0.075 0.000 1.049 17 K CA 1.671 57.910 56.287 -0.079 0.000 0.933 17 K CB 0.038 32.506 32.500 -0.053 0.000 0.717 17 K HN 0.157 nan 8.250 nan 0.000 0.442 18 S N 1.540 117.204 115.700 -0.060 0.000 2.356 18 S HA -0.135 4.299 4.470 -0.060 0.000 0.223 18 S C 1.759 176.323 174.600 -0.060 0.000 1.032 18 S CA 1.111 59.284 58.200 -0.046 0.000 1.005 18 S CB -0.264 62.917 63.200 -0.032 0.000 0.867 18 S HN 0.357 nan 8.310 nan 0.000 0.449 19 L N 1.399 122.565 121.223 -0.094 0.000 2.017 19 L HA -0.110 4.193 4.340 -0.060 0.000 0.208 19 L C 2.072 178.824 176.870 -0.196 0.000 1.073 19 L CA 1.544 56.307 54.840 -0.129 0.000 0.745 19 L CB -0.430 41.523 42.059 -0.178 0.000 0.894 19 L HN 0.343 nan 8.230 nan 0.000 0.432 20 L N -0.330 120.724 121.223 -0.283 0.000 2.046 20 L HA -0.263 4.041 4.340 -0.060 0.000 0.208 20 L C 2.300 179.148 176.870 -0.037 0.000 1.077 20 L CA 1.430 56.108 54.840 -0.269 0.000 0.747 20 L CB -0.787 41.128 42.059 -0.240 0.000 0.896 20 L HN 0.316 nan 8.230 nan 0.000 0.432 21 D N 0.176 120.559 120.400 -0.027 0.000 2.117 21 D HA -0.135 4.469 4.640 -0.060 0.000 0.198 21 D C 2.228 178.574 176.300 0.077 0.000 0.982 21 D CA 1.491 55.515 54.000 0.041 0.000 0.828 21 D CB -0.041 40.764 40.800 0.008 0.000 0.967 21 D HN 0.299 nan 8.370 nan 0.000 0.464 22 A N 0.953 123.796 122.820 0.038 0.000 1.898 22 A HA 0.002 4.286 4.320 -0.060 0.000 0.216 22 A C 2.295 179.929 177.584 0.083 0.000 1.181 22 A CA 2.087 54.150 52.037 0.043 0.000 0.620 22 A CB -0.692 18.318 19.000 0.016 0.000 0.819 22 A HN 0.227 nan 8.150 nan 0.000 0.442 23 A N -0.919 121.983 122.820 0.137 0.000 1.898 23 A HA -0.156 4.128 4.320 -0.060 0.000 0.216 23 A C 2.023 179.779 177.584 0.286 0.000 1.181 23 A CA 2.085 54.278 52.037 0.260 0.000 0.620 23 A CB -0.854 18.434 19.000 0.481 0.000 0.819 23 A HN 0.767 nan 8.150 nan 0.000 0.442 24 H N -0.299 118.863 119.070 0.154 0.000 2.353 24 H HA -0.008 4.508 4.556 -0.067 0.000 0.300 24 H C 2.128 177.491 175.328 0.059 0.000 1.090 24 H CA 1.888 58.000 56.048 0.106 0.000 1.327 24 H CB -0.606 29.192 29.762 0.059 0.000 1.383 24 H HN 0.315 nan 8.280 nan 0.000 0.508 25 G N -0.094 108.698 108.800 -0.014 0.000 2.440 25 G HA2 -0.279 3.645 3.960 -0.060 0.000 0.218 25 G HA3 -0.279 3.645 3.960 -0.060 0.000 0.218 25 G C 1.892 176.746 174.900 -0.077 0.000 1.154 25 G CA 0.999 46.050 45.100 -0.080 0.000 0.767 25 G HN 0.625 nan 8.290 nan 0.000 0.552 26 A N 0.289 123.111 122.820 0.004 0.000 1.898 26 A HA 0.109 4.392 4.320 -0.060 0.000 0.216 26 A C 2.297 179.914 177.584 0.054 0.000 1.181 26 A CA 1.815 53.874 52.037 0.036 0.000 0.620 26 A CB -0.385 18.634 19.000 0.032 0.000 0.819 26 A HN 0.334 nan 8.150 nan 0.000 0.442 27 M N 0.133 119.752 119.600 0.032 0.000 2.086 27 M HA -0.116 4.328 4.480 -0.060 0.000 0.261 27 M C 2.033 178.079 176.300 -0.423 0.000 1.067 27 M CA 1.834 56.886 55.300 -0.413 0.000 1.116 27 M CB -0.651 31.753 32.600 -0.327 0.000 1.348 27 M HN 0.234 nan 8.290 nan 0.000 0.407 28 V N 1.001 120.723 119.914 -0.320 0.000 2.307 28 V HA -0.277 3.807 4.120 -0.060 0.000 0.245 28 V C 1.943 177.953 176.094 -0.142 0.000 1.045 28 V CA 2.051 64.205 62.300 -0.244 0.000 1.024 28 V CB -0.954 30.679 31.823 -0.317 0.000 0.651 28 V HN 0.379 nan 8.190 nan 0.000 0.449 29 D N 0.540 120.865 120.400 -0.125 0.000 2.116 29 D HA -0.169 4.435 4.640 -0.060 0.000 0.193 29 D C 2.151 178.421 176.300 -0.050 0.000 0.998 29 D CA 1.872 55.831 54.000 -0.068 0.000 0.836 29 D CB -0.293 40.477 40.800 -0.049 0.000 0.951 29 D HN 0.468 nan 8.370 nan 0.000 0.449 30 A N -0.337 122.424 122.820 -0.097 0.000 1.930 30 A HA -0.041 4.243 4.320 -0.060 0.000 0.215 30 A C 1.629 179.288 177.584 0.124 0.000 1.176 30 A CA 0.707 52.713 52.037 -0.051 0.000 0.632 30 A CB -0.341 18.567 19.000 -0.152 0.000 0.819 30 A HN 0.122 nan 8.150 nan 0.000 0.445 31 F N -0.964 118.923 119.950 -0.105 0.000 2.714 31 F HA 0.328 4.836 4.527 -0.032 0.000 0.294 31 F C 1.938 177.679 175.800 -0.100 0.000 1.120 31 F CA -0.167 57.755 58.000 -0.129 0.000 1.398 31 F CB -0.761 38.125 39.000 -0.189 0.000 1.120 31 F HN 0.354 nan 8.300 nan 0.000 0.589 32 G N 1.271 110.120 108.800 0.082 0.000 2.160 32 G HA2 -0.225 3.699 3.960 -0.060 0.000 0.251 32 G HA3 -0.225 3.699 3.960 -0.060 0.000 0.251 32 G C 0.335 175.243 174.900 0.013 0.000 1.008 32 G CA 0.318 45.434 45.100 0.025 0.000 0.724 32 G HN 0.463 nan 8.290 nan 0.000 0.514 33 V N -2.645 117.282 119.914 0.022 0.000 3.264 33 V HA 0.780 4.864 4.120 -0.060 0.000 0.304 33 V C -1.041 175.048 176.094 -0.008 0.000 1.086 33 V CA -1.963 60.341 62.300 0.007 0.000 1.090 33 V CB 0.517 32.355 31.823 0.025 0.000 1.112 33 V HN 0.107 nan 8.190 nan 0.000 0.472 34 P HA 0.256 nan 4.420 nan 0.000 0.269 34 P C 0.531 177.837 177.300 0.011 0.000 1.215 34 P CA 0.332 63.428 63.100 -0.007 0.000 0.780 34 P CB 0.666 32.356 31.700 -0.017 0.000 0.898 35 A N 2.585 125.416 122.820 0.019 0.000 2.125 35 A HA -0.171 4.112 4.320 -0.060 0.000 0.219 35 A C 1.185 178.861 177.584 0.153 0.000 1.156 35 A CA 1.433 53.516 52.037 0.076 0.000 0.671 35 A CB -1.106 17.927 19.000 0.054 0.000 0.794 35 A HN 0.703 nan 8.150 nan 0.000 0.459 36 N N -0.622 118.103 118.700 0.041 0.000 2.251 36 N HA 0.070 4.773 4.740 -0.060 0.000 0.217 36 N C -0.364 175.095 175.510 -0.084 0.000 1.124 36 N CA 0.113 53.142 53.050 -0.036 0.000 0.843 36 N CB -0.161 38.287 38.487 -0.065 0.000 1.024 36 N HN 0.180 nan 8.380 nan 0.000 0.501 37 D N 1.117 121.528 120.400 0.017 0.000 2.619 37 D HA 0.087 4.691 4.640 -0.060 0.000 0.224 37 D C -0.739 175.628 176.300 0.111 0.000 1.133 37 D CA -0.227 53.806 54.000 0.057 0.000 1.017 37 D CB -0.153 40.681 40.800 0.057 0.000 1.077 37 D HN 0.192 nan 8.370 nan 0.000 0.503 38 R N 2.688 123.006 120.500 -0.302 0.000 2.371 38 R HA 0.338 4.642 4.340 -0.060 0.000 0.312 38 R C -1.522 174.342 176.300 -0.725 0.000 0.980 38 R CA -0.623 55.248 56.100 -0.383 0.000 0.867 38 R CB 0.351 30.277 30.300 -0.622 0.000 1.163 38 R HN 0.105 nan 8.270 nan 0.000 0.492 39 Y N 2.588 122.954 120.300 0.109 0.000 2.315 39 Y HA 0.322 4.849 4.550 -0.039 0.000 0.324 39 Y C -0.584 175.429 175.900 0.188 0.000 1.062 39 Y CA -0.670 57.523 58.100 0.156 0.000 1.159 39 Y CB 2.215 40.821 38.460 0.244 0.000 1.145 39 Y HN 0.409 nan 8.280 nan 0.000 0.442 40 Q N 1.751 121.700 119.800 0.249 0.000 2.345 40 Q HA 0.693 4.997 4.340 -0.060 0.000 0.275 40 Q C -0.958 175.187 176.000 0.242 0.000 1.063 40 Q CA -1.082 54.901 55.803 0.298 0.000 0.819 40 Q CB 3.298 32.209 28.738 0.289 0.000 1.356 40 Q HN 0.685 nan 8.270 nan 0.000 0.418 41 T N -2.125 112.598 114.554 0.282 0.000 2.906 41 T HA 0.777 5.091 4.350 -0.060 0.000 0.295 41 T C -0.711 174.141 174.700 0.253 0.000 1.061 41 T CA -0.696 61.525 62.100 0.200 0.000 1.000 41 T CB 1.500 70.458 68.868 0.151 0.000 1.103 41 T HN 0.265 nan 8.240 nan 0.000 0.486 42 V N 1.912 121.909 119.914 0.139 0.000 2.531 42 V HA 0.628 4.712 4.120 -0.060 0.000 0.301 42 V C -0.340 175.769 176.094 0.025 0.000 1.034 42 V CA -0.759 61.602 62.300 0.102 0.000 0.865 42 V CB 1.966 33.790 31.823 0.001 0.000 0.995 42 V HN 1.099 nan 8.190 nan 0.000 0.424 43 S N 4.522 120.231 115.700 0.014 0.000 2.498 43 S HA 0.514 4.947 4.470 -0.060 0.000 0.317 43 S C -0.571 173.864 174.600 -0.276 0.000 1.090 43 S CA -0.705 57.420 58.200 -0.125 0.000 1.089 43 S CB 1.301 64.457 63.200 -0.074 0.000 0.997 43 S HN 0.746 nan 8.310 nan 0.000 0.470 44 Q N 2.055 121.564 119.800 -0.486 0.000 2.230 44 Q HA 0.447 4.751 4.340 -0.060 0.000 0.253 44 Q C -1.040 174.428 176.000 -0.888 0.000 0.919 44 Q CA -0.528 54.853 55.803 -0.704 0.000 0.908 44 Q CB 1.144 29.214 28.738 -1.113 0.000 1.245 44 Q HN 0.648 nan 8.270 nan 0.000 0.437 45 H N 0.135 119.004 119.070 -0.335 0.000 2.569 45 H HA 0.396 4.914 4.556 -0.062 0.000 0.357 45 H C -0.664 174.886 175.328 0.370 0.000 1.153 45 H CA -0.800 55.246 56.048 -0.004 0.000 1.193 45 H CB 1.285 30.984 29.762 -0.105 0.000 1.602 45 H HN 0.391 nan 8.280 nan 0.000 0.523 46 R N 2.352 123.178 120.500 0.542 0.000 2.577 46 R HA 0.166 4.470 4.340 -0.060 0.000 0.269 46 R C -1.713 174.876 176.300 0.481 0.000 1.084 46 R CA -1.523 54.870 56.100 0.488 0.000 1.163 46 R CB -0.064 30.410 30.300 0.291 0.000 1.100 46 R HN 0.445 nan 8.270 nan 0.000 0.547 47 P HA -0.163 nan 4.420 nan 0.000 0.216 47 P C 0.944 178.358 177.300 0.190 0.000 1.150 47 P CA 1.505 64.647 63.100 0.069 0.000 0.843 47 P CB 0.014 31.668 31.700 -0.076 0.000 0.787 48 G N -0.767 108.136 108.800 0.171 0.000 2.708 48 G HA2 -0.161 3.762 3.960 -0.060 0.000 0.210 48 G HA3 -0.161 3.762 3.960 -0.060 0.000 0.210 48 G C 0.958 175.962 174.900 0.174 0.000 1.141 48 G CA 0.295 45.483 45.100 0.145 0.000 0.788 48 G HN 0.336 nan 8.290 nan 0.000 0.531 49 E N -0.990 119.363 120.200 0.256 0.000 2.641 49 E HA 0.291 4.605 4.350 -0.060 0.000 0.224 49 E C 0.093 176.723 176.600 0.050 0.000 0.951 49 E CA -0.041 56.480 56.400 0.201 0.000 1.102 49 E CB 0.702 30.587 29.700 0.309 0.000 1.091 49 E HN 0.299 nan 8.360 nan 0.000 0.507 50 M N 1.270 120.925 119.600 0.093 0.000 2.433 50 M HA 0.399 4.843 4.480 -0.060 0.000 0.290 50 M C -1.356 175.008 176.300 0.106 0.000 1.173 50 M CA -0.827 54.416 55.300 -0.094 0.000 0.905 50 M CB 3.240 35.550 32.600 -0.482 0.000 1.692 50 M HN -0.279 nan 8.290 nan 0.000 0.462 51 V N 4.438 124.374 119.914 0.036 0.000 2.482 51 V HA 0.536 4.620 4.120 -0.060 0.000 0.295 51 V C -0.958 175.160 176.094 0.039 0.000 1.026 51 V CA -0.468 61.875 62.300 0.072 0.000 0.856 51 V CB 1.944 33.797 31.823 0.050 0.000 1.001 51 V HN 0.706 nan 8.190 nan 0.000 0.424 52 L N 5.117 126.379 121.223 0.066 0.000 2.427 52 L HA 0.545 4.849 4.340 -0.060 0.000 0.264 52 L C 0.427 177.333 176.870 0.060 0.000 0.989 52 L CA -0.194 54.673 54.840 0.044 0.000 0.865 52 L CB 1.659 43.739 42.059 0.035 0.000 1.209 52 L HN 0.607 nan 8.230 nan 0.000 0.430 53 E N 1.553 121.778 120.200 0.043 0.000 4.367 53 E HA 0.154 4.467 4.350 -0.060 0.000 0.345 53 E C -0.268 176.363 176.600 0.052 0.000 1.312 53 E CA -0.218 56.207 56.400 0.041 0.000 2.005 53 E CB 0.701 30.413 29.700 0.021 0.000 1.642 53 E HN 0.645 nan 8.360 nan 0.000 0.783 54 D N -1.723 118.690 120.400 0.022 0.000 2.562 54 D HA 0.030 4.634 4.640 -0.060 0.000 0.246 54 D C -0.395 175.853 176.300 -0.086 0.000 1.347 54 D CA 0.033 54.035 54.000 0.002 0.000 0.800 54 D CB 0.044 40.824 40.800 -0.035 0.000 1.111 54 D HN 0.360 nan 8.370 nan 0.000 0.508 55 T N 0.376 114.898 114.554 -0.052 0.000 4.040 55 T HA -0.108 4.206 4.350 -0.060 0.000 0.341 55 T C 1.340 175.978 174.700 -0.103 0.000 0.758 55 T CA 1.465 63.527 62.100 -0.063 0.000 1.893 55 T CB -2.004 66.835 68.868 -0.049 0.000 1.886 55 T HN 1.226 nan 8.240 nan 0.000 0.833 56 G N -0.315 108.417 108.800 -0.114 0.000 2.148 56 G HA2 -0.342 3.581 3.960 -0.060 0.000 0.254 56 G HA3 -0.342 3.581 3.960 -0.060 0.000 0.254 56 G C 0.670 175.454 174.900 -0.194 0.000 0.981 56 G CA 0.428 45.455 45.100 -0.122 0.000 0.670 56 G HN 0.679 nan 8.290 nan 0.000 0.528 57 L N 0.126 121.141 121.223 -0.346 0.000 2.552 57 L HA 0.377 4.680 4.340 -0.060 0.000 0.227 57 L C 2.113 178.633 176.870 -0.585 0.000 1.146 57 L CA 0.847 55.345 54.840 -0.570 0.000 0.858 57 L CB -0.086 41.376 42.059 -0.995 0.000 0.969 57 L HN 1.059 nan 8.230 nan 0.000 0.451 58 G N -0.833 107.747 108.800 -0.368 0.000 2.204 58 G HA2 -0.275 3.649 3.960 -0.060 0.000 0.244 58 G HA3 -0.275 3.649 3.960 -0.060 0.000 0.244 58 G C -0.437 174.472 174.900 0.014 0.000 1.062 58 G CA -0.543 44.467 45.100 -0.150 0.000 0.798 58 G HN 0.140 nan 8.290 nan 0.000 0.496 59 Y N -0.375 119.924 120.300 -0.002 0.000 2.328 59 Y HA 0.534 5.048 4.550 -0.061 0.000 0.337 59 Y C 1.319 177.222 175.900 0.005 0.000 1.008 59 Y CA -1.012 57.088 58.100 -0.000 0.000 1.129 59 Y CB 1.610 40.067 38.460 -0.005 0.000 1.185 59 Y HN 1.098 nan 8.280 nan 0.000 0.476 60 G N 2.648 111.537 108.800 0.148 0.000 2.141 60 G HA2 -0.207 3.716 3.960 -0.060 0.000 0.231 60 G HA3 -0.207 3.716 3.960 -0.060 0.000 0.231 60 G C -0.008 174.942 174.900 0.084 0.000 0.984 60 G CA -0.701 44.466 45.100 0.112 0.000 0.660 60 G HN 0.511 nan 8.290 nan 0.000 0.525 61 R N 0.579 121.132 120.500 0.089 0.000 2.404 61 R HA 0.686 4.989 4.340 -0.060 0.000 0.291 61 R C 0.372 176.715 176.300 0.071 0.000 1.025 61 R CA 0.283 56.434 56.100 0.084 0.000 0.991 61 R CB 1.620 31.983 30.300 0.105 0.000 1.053 61 R HN 0.612 nan 8.270 nan 0.000 0.479 62 S N -0.546 115.201 115.700 0.078 0.000 2.740 62 S HA 0.148 4.582 4.470 -0.060 0.000 0.300 62 S C 0.921 175.577 174.600 0.094 0.000 1.147 62 S CA -0.399 57.836 58.200 0.058 0.000 0.871 62 S CB 1.524 64.750 63.200 0.043 0.000 1.173 62 S HN 0.606 nan 8.310 nan 0.000 0.510 63 S N -0.118 115.599 115.700 0.028 0.000 2.537 63 S HA 0.030 4.464 4.470 -0.060 0.000 0.240 63 S C 1.495 176.235 174.600 0.233 0.000 0.981 63 S CA 0.571 58.794 58.200 0.038 0.000 0.948 63 S CB -0.893 62.251 63.200 -0.094 0.000 0.759 63 S HN 1.233 nan 8.310 nan 0.000 0.531 64 A N 0.834 123.747 122.820 0.156 0.000 2.251 64 A HA 0.442 4.725 4.320 -0.060 0.000 0.209 64 A C 0.861 178.530 177.584 0.140 0.000 1.187 64 A CA -0.041 52.077 52.037 0.136 0.000 0.823 64 A CB -0.478 18.568 19.000 0.075 0.000 0.846 64 A HN 0.511 nan 8.150 nan 0.000 0.486 65 V N 0.988 121.012 119.914 0.184 0.000 2.694 65 V HA 0.204 4.287 4.120 -0.060 0.000 0.306 65 V C -0.310 175.827 176.094 0.072 0.000 1.054 65 V CA 0.613 62.986 62.300 0.123 0.000 1.161 65 V CB 1.054 32.968 31.823 0.152 0.000 0.916 65 V HN 0.180 nan 8.190 nan 0.000 0.490 66 V N 7.811 127.755 119.914 0.050 0.000 2.444 66 V HA 0.415 4.499 4.120 -0.060 0.000 0.294 66 V C -0.295 175.821 176.094 0.037 0.000 1.022 66 V CA -0.664 61.678 62.300 0.071 0.000 0.850 66 V CB 1.377 33.277 31.823 0.128 0.000 0.992 66 V HN 0.820 nan 8.190 nan 0.000 0.426 67 L N 6.528 127.756 121.223 0.009 0.000 2.282 67 L HA 0.742 5.045 4.340 -0.060 0.000 0.288 67 L C -0.905 175.949 176.870 -0.027 0.000 1.033 67 L CA -0.240 54.583 54.840 -0.027 0.000 0.807 67 L CB 1.372 43.386 42.059 -0.075 0.000 1.209 67 L HN 0.637 nan 8.230 nan 0.000 0.423 68 L N 4.838 126.018 121.223 -0.071 0.000 2.349 68 L HA 0.648 4.952 4.340 -0.060 0.000 0.278 68 L C -0.546 176.260 176.870 -0.107 0.000 0.996 68 L CA 0.229 54.949 54.840 -0.200 0.000 0.825 68 L CB 1.887 43.804 42.059 -0.237 0.000 1.243 68 L HN 0.691 nan 8.230 nan 0.000 0.412 69 T N 4.485 118.972 114.554 -0.112 0.000 2.795 69 T HA 0.676 4.990 4.350 -0.060 0.000 0.282 69 T C -0.735 173.959 174.700 -0.010 0.000 0.980 69 T CA -0.344 61.739 62.100 -0.028 0.000 1.012 69 T CB 1.421 70.280 68.868 -0.014 0.000 0.936 69 T HN 0.380 nan 8.240 nan 0.000 0.457 70 V N 4.832 124.786 119.914 0.067 0.000 2.487 70 V HA 0.501 4.585 4.120 -0.060 0.000 0.298 70 V C -0.277 175.896 176.094 0.131 0.000 1.028 70 V CA -0.851 61.515 62.300 0.109 0.000 0.860 70 V CB 1.631 33.549 31.823 0.158 0.000 0.991 70 V HN 0.791 nan 8.190 nan 0.000 0.427 71 I N 3.726 124.403 120.570 0.178 0.000 2.339 71 I HA 0.613 4.747 4.170 -0.060 0.000 0.290 71 I C 0.104 176.449 176.117 0.381 0.000 0.994 71 I CA 0.133 61.559 61.300 0.211 0.000 1.191 71 I CB 1.708 39.791 38.000 0.138 0.000 1.343 71 I HN 0.654 nan 8.210 nan 0.000 0.458 72 S N 5.984 121.860 115.700 0.292 0.000 2.541 72 S HA 0.530 4.964 4.470 -0.060 0.000 0.271 72 S C -0.356 174.348 174.600 0.175 0.000 1.133 72 S CA -0.844 57.491 58.200 0.225 0.000 0.876 72 S CB 1.587 64.766 63.200 -0.036 0.000 1.105 72 S HN 0.565 nan 8.310 nan 0.000 0.470 73 R N 1.658 122.221 120.500 0.105 0.000 2.861 73 R HA 0.193 4.497 4.340 -0.060 0.000 0.268 73 R C -2.372 173.840 176.300 -0.148 0.000 1.027 73 R CA -0.963 55.118 56.100 -0.031 0.000 1.163 73 R CB -0.394 29.764 30.300 -0.237 0.000 1.060 73 R HN 0.440 nan 8.270 nan 0.000 0.483 74 P HA 0.004 nan 4.420 nan 0.000 0.266 74 P C -0.720 176.435 177.300 -0.242 0.000 1.195 74 P CA 0.584 63.590 63.100 -0.156 0.000 0.768 74 P CB 0.640 32.276 31.700 -0.108 0.000 0.838 75 R N 0.961 121.302 120.500 -0.266 0.000 2.854 75 R HA 0.474 4.778 4.340 -0.060 0.000 0.271 75 R C 0.061 176.254 176.300 -0.179 0.000 0.994 75 R CA -0.837 55.067 56.100 -0.327 0.000 0.945 75 R CB 1.377 31.308 30.300 -0.615 0.000 1.194 75 R HN 0.534 nan 8.270 nan 0.000 0.476 76 S N -0.648 114.975 115.700 -0.129 0.000 2.593 76 S HA 0.028 4.462 4.470 -0.060 0.000 0.269 76 S C 1.147 175.722 174.600 -0.041 0.000 1.334 76 S CA -0.396 57.764 58.200 -0.067 0.000 1.015 76 S CB 1.309 64.483 63.200 -0.043 0.000 0.912 76 S HN 0.705 nan 8.310 nan 0.000 0.541 77 E N 1.025 121.216 120.200 -0.015 0.000 2.070 77 E HA -0.266 4.048 4.350 -0.060 0.000 0.197 77 E C 1.752 178.361 176.600 0.014 0.000 1.004 77 E CA 1.862 58.269 56.400 0.010 0.000 0.805 77 E CB -0.254 29.459 29.700 0.021 0.000 0.744 77 E HN 0.865 nan 8.360 nan 0.000 0.451 78 E N 0.007 120.214 120.200 0.011 0.000 2.118 78 E HA -0.241 4.073 4.350 -0.060 0.000 0.195 78 E C 2.286 178.902 176.600 0.027 0.000 0.992 78 E CA 1.245 57.656 56.400 0.018 0.000 0.804 78 E CB -0.041 29.668 29.700 0.015 0.000 0.741 78 E HN 0.382 nan 8.360 nan 0.000 0.458 79 Q N 0.434 120.255 119.800 0.035 0.000 2.124 79 Q HA -0.172 4.132 4.340 -0.060 0.000 0.202 79 Q C 2.015 178.115 176.000 0.167 0.000 0.977 79 Q CA 1.240 57.111 55.803 0.113 0.000 0.850 79 Q CB 0.033 28.828 28.738 0.095 0.000 0.901 79 Q HN 0.160 nan 8.270 nan 0.000 0.429 80 K N -0.161 120.272 120.400 0.054 0.000 2.001 80 K HA -0.109 4.175 4.320 -0.060 0.000 0.208 80 K C 2.117 178.465 176.600 -0.420 0.000 1.048 80 K CA 1.304 57.523 56.287 -0.114 0.000 0.932 80 K CB -0.199 32.253 32.500 -0.080 0.000 0.715 80 K HN -0.008 nan 8.250 nan 0.000 0.437 81 V N 1.452 121.273 119.914 -0.154 0.000 2.282 81 V HA -0.375 3.709 4.120 -0.060 0.000 0.249 81 V C 2.456 178.520 176.094 -0.049 0.000 1.057 81 V CA 1.783 64.059 62.300 -0.040 0.000 1.032 81 V CB -0.536 31.316 31.823 0.049 0.000 0.645 81 V HN 0.472 nan 8.190 nan 0.000 0.447 82 C N -0.758 118.528 119.300 -0.024 0.000 2.429 82 C HA -0.153 4.270 4.460 -0.060 0.000 0.277 82 C C 2.556 177.536 174.990 -0.017 0.000 1.262 82 C CA 1.113 60.130 59.018 -0.001 0.000 1.733 82 C CB -1.212 26.544 27.740 0.026 0.000 2.010 82 C HN 0.687 nan 8.230 nan 0.000 0.483 83 F N 1.021 120.831 119.950 -0.234 0.000 2.134 83 F HA -0.153 4.355 4.527 -0.031 0.000 0.299 83 F C 2.145 177.853 175.800 -0.153 0.000 1.097 83 F CA 1.546 59.367 58.000 -0.298 0.000 1.264 83 F CB -0.889 37.827 39.000 -0.474 0.000 1.001 83 F HN 0.269 nan 8.300 nan 0.000 0.479 84 Y N 0.800 120.972 120.300 -0.213 0.000 2.165 84 Y HA -0.206 4.308 4.550 -0.060 0.000 0.286 84 Y C 2.460 178.197 175.900 -0.273 0.000 1.155 84 Y CA 1.636 59.540 58.100 -0.326 0.000 1.164 84 Y CB -1.360 37.030 38.460 -0.116 0.000 0.978 84 Y HN 0.089 nan 8.280 nan 0.000 0.513 85 K N -0.923 119.458 120.400 -0.031 0.000 2.116 85 K HA -0.074 4.210 4.320 -0.060 0.000 0.203 85 K C 1.890 178.438 176.600 -0.086 0.000 1.052 85 K CA 0.601 56.863 56.287 -0.041 0.000 0.952 85 K CB -0.295 32.200 32.500 -0.009 0.000 0.729 85 K HN 0.065 nan 8.250 nan 0.000 0.446 86 L N 0.761 121.918 121.223 -0.111 0.000 2.093 86 L HA -0.108 4.195 4.340 -0.060 0.000 0.208 86 L C 2.070 178.856 176.870 -0.141 0.000 1.085 86 L CA 1.305 56.087 54.840 -0.097 0.000 0.755 86 L CB -0.839 41.184 42.059 -0.060 0.000 0.904 86 L HN 0.175 nan 8.230 nan 0.000 0.435 87 L N -0.595 120.455 121.223 -0.288 0.000 2.005 87 L HA -0.184 4.120 4.340 -0.060 0.000 0.207 87 L C 2.592 179.366 176.870 -0.160 0.000 1.072 87 L CA 2.445 57.104 54.840 -0.302 0.000 0.744 87 L CB -1.010 40.658 42.059 -0.653 0.000 0.895 87 L HN 0.474 nan 8.230 nan 0.000 0.433 88 T N -3.358 111.104 114.554 -0.153 0.000 2.867 88 T HA -0.051 4.263 4.350 -0.060 0.000 0.268 88 T C 1.959 176.618 174.700 -0.069 0.000 1.057 88 T CA 0.836 62.877 62.100 -0.099 0.000 1.136 88 T CB -1.498 67.309 68.868 -0.101 0.000 0.874 88 T HN 0.422 nan 8.240 nan 0.000 0.466 89 G N 1.433 110.194 108.800 -0.066 0.000 2.421 89 G HA2 0.045 3.968 3.960 -0.060 0.000 0.216 89 G HA3 0.045 3.968 3.960 -0.060 0.000 0.216 89 G C 1.918 176.796 174.900 -0.036 0.000 1.171 89 G CA 0.819 45.893 45.100 -0.045 0.000 0.775 89 G HN 0.727 nan 8.290 nan 0.000 0.543 90 A N 0.424 123.220 122.820 -0.039 0.000 1.930 90 A HA 0.159 4.443 4.320 -0.060 0.000 0.217 90 A C 2.410 179.984 177.584 -0.017 0.000 1.175 90 A CA 1.073 53.096 52.037 -0.023 0.000 0.627 90 A CB -0.342 18.649 19.000 -0.015 0.000 0.815 90 A HN 0.342 nan 8.150 nan 0.000 0.443 91 L N -0.997 120.214 121.223 -0.021 0.000 2.141 91 L HA -0.156 4.148 4.340 -0.060 0.000 0.209 91 L C 2.602 179.463 176.870 -0.014 0.000 1.094 91 L CA 1.714 56.547 54.840 -0.011 0.000 0.763 91 L CB -0.471 41.584 42.059 -0.006 0.000 0.908 91 L HN 0.610 nan 8.230 nan 0.000 0.437 92 E N 0.503 120.690 120.200 -0.022 0.000 2.028 92 E HA -0.240 4.074 4.350 -0.060 0.000 0.190 92 E C 2.378 178.969 176.600 -0.014 0.000 0.984 92 E CA 0.880 57.268 56.400 -0.019 0.000 0.800 92 E CB 0.121 29.806 29.700 -0.024 0.000 0.758 92 E HN 0.246 nan 8.360 nan 0.000 0.448 93 R N 0.141 120.632 120.500 -0.015 0.000 2.066 93 R HA -0.125 4.179 4.340 -0.060 0.000 0.232 93 R C 1.264 177.559 176.300 -0.009 0.000 1.131 93 R CA 1.980 58.074 56.100 -0.011 0.000 0.955 93 R CB 0.044 30.337 30.300 -0.012 0.000 0.851 93 R HN 0.177 nan 8.270 nan 0.000 0.432 94 D N -0.891 119.504 120.400 -0.009 0.000 2.301 94 D HA 0.006 4.610 4.640 -0.060 0.000 0.206 94 D C 1.289 177.584 176.300 -0.008 0.000 0.979 94 D CA 0.635 54.631 54.000 -0.007 0.000 0.874 94 D CB 0.279 41.075 40.800 -0.006 0.000 0.968 94 D HN 0.315 nan 8.370 nan 0.000 0.510 95 C N -0.412 118.883 119.300 -0.008 0.000 3.392 95 C HA 0.480 4.904 4.460 -0.060 0.000 0.301 95 C C 1.640 176.628 174.990 -0.004 0.000 1.354 95 C CA -0.103 58.910 59.018 -0.008 0.000 1.732 95 C CB -0.048 27.686 27.740 -0.010 0.000 2.269 95 C HN 0.435 nan 8.230 nan 0.000 0.673 96 G N 2.017 110.814 108.800 -0.004 0.000 2.249 96 G HA2 -0.271 3.652 3.960 -0.060 0.000 0.273 96 G HA3 -0.271 3.652 3.960 -0.060 0.000 0.273 96 G C -0.164 174.736 174.900 0.000 0.000 1.036 96 G CA 0.095 45.194 45.100 -0.002 0.000 0.824 96 G HN 0.633 nan 8.290 nan 0.000 0.504 97 I N 1.144 121.713 120.570 -0.002 0.000 2.342 97 I HA 0.320 4.454 4.170 -0.060 0.000 0.291 97 I C 1.143 177.255 176.117 -0.010 0.000 1.010 97 I CA -0.308 60.992 61.300 0.001 0.000 1.308 97 I CB 1.599 39.603 38.000 0.006 0.000 1.400 97 I HN 0.192 nan 8.210 nan 0.000 0.488 98 S N 7.616 123.311 115.700 -0.008 0.000 2.549 98 S HA 0.151 4.585 4.470 -0.060 0.000 0.286 98 S C -1.409 173.163 174.600 -0.047 0.000 1.314 98 S CA -1.023 57.164 58.200 -0.021 0.000 1.062 98 S CB 0.809 64.001 63.200 -0.012 0.000 0.865 98 S HN 0.376 nan 8.310 nan 0.000 0.498 99 P HA -0.088 nan 4.420 nan 0.000 0.218 99 P C 0.390 177.584 177.300 -0.177 0.000 1.146 99 P CA 1.103 64.135 63.100 -0.113 0.000 0.813 99 P CB 0.034 31.669 31.700 -0.109 0.000 0.778 100 D N -1.496 118.812 120.400 -0.152 0.000 2.348 100 D HA -0.088 4.516 4.640 -0.060 0.000 0.216 100 D C 0.953 177.187 176.300 -0.109 0.000 0.970 100 D CA 0.929 54.816 54.000 -0.188 0.000 0.889 100 D CB -0.502 40.268 40.800 -0.050 0.000 0.912 100 D HN 0.119 nan 8.370 nan 0.000 0.524 101 D N -0.213 120.147 120.400 -0.066 0.000 2.358 101 D HA 0.070 4.673 4.640 -0.060 0.000 0.224 101 D C -0.596 175.688 176.300 -0.027 0.000 1.123 101 D CA 0.117 54.108 54.000 -0.016 0.000 0.833 101 D CB 0.795 41.605 40.800 0.017 0.000 0.946 101 D HN -0.043 nan 8.370 nan 0.000 0.505 102 V N 1.734 121.600 119.914 -0.079 0.000 2.444 102 V HA 0.440 4.524 4.120 -0.060 0.000 0.294 102 V C 0.035 176.066 176.094 -0.105 0.000 1.022 102 V CA -0.684 61.573 62.300 -0.072 0.000 0.850 102 V CB 2.335 34.109 31.823 -0.082 0.000 0.992 102 V HN -0.105 nan 8.190 nan 0.000 0.426 103 I N 4.934 125.461 120.570 -0.072 0.000 2.498 103 I HA 0.645 4.778 4.170 -0.060 0.000 0.290 103 I C -0.923 175.146 176.117 -0.081 0.000 1.032 103 I CA -0.873 60.376 61.300 -0.084 0.000 1.073 103 I CB 2.331 40.304 38.000 -0.045 0.000 1.251 103 I HN 0.283 nan 8.210 nan 0.000 0.426 104 V N 4.627 124.468 119.914 -0.122 0.000 2.638 104 V HA 0.793 4.877 4.120 -0.060 0.000 0.306 104 V C -0.242 175.828 176.094 -0.041 0.000 1.052 104 V CA -0.571 61.695 62.300 -0.056 0.000 0.885 104 V CB 1.747 33.567 31.823 -0.005 0.000 0.999 104 V HN 0.818 nan 8.190 nan 0.000 0.424 105 A N 5.576 128.416 122.820 0.033 0.000 2.343 105 A HA 0.930 5.213 4.320 -0.060 0.000 0.316 105 A C -1.042 176.614 177.584 0.121 0.000 1.104 105 A CA -0.539 51.533 52.037 0.058 0.000 0.768 105 A CB 1.124 20.138 19.000 0.023 0.000 1.213 105 A HN 0.786 nan 8.150 nan 0.000 0.456 106 L N 2.253 123.571 121.223 0.158 0.000 2.334 106 L HA 0.756 5.060 4.340 -0.060 0.000 0.276 106 L C -0.768 176.160 176.870 0.096 0.000 1.014 106 L CA -1.033 53.904 54.840 0.161 0.000 0.815 106 L CB 1.821 44.010 42.059 0.217 0.000 1.268 106 L HN 0.416 nan 8.230 nan 0.000 0.428 107 V N 1.520 121.480 119.914 0.077 0.000 2.789 107 V HA 0.352 4.436 4.120 -0.060 0.000 0.311 107 V C -0.516 175.603 176.094 0.042 0.000 1.073 107 V CA -0.706 61.621 62.300 0.045 0.000 0.921 107 V CB 2.479 34.317 31.823 0.025 0.000 1.009 107 V HN 0.726 nan 8.190 nan 0.000 0.426 108 E N 3.401 123.614 120.200 0.021 0.000 2.191 108 E HA 0.485 4.798 4.350 -0.060 0.000 0.278 108 E C -0.781 175.823 176.600 0.008 0.000 0.972 108 E CA -0.532 55.878 56.400 0.017 0.000 0.804 108 E CB 1.783 31.479 29.700 -0.007 0.000 1.110 108 E HN 0.832 nan 8.360 nan 0.000 0.394 109 N N 0.291 119.015 118.700 0.041 0.000 3.379 109 N HA 0.388 5.092 4.740 -0.060 0.000 0.350 109 N C -0.891 174.655 175.510 0.060 0.000 1.553 109 N CA -0.682 52.372 53.050 0.007 0.000 0.712 109 N CB 0.691 39.112 38.487 -0.110 0.000 1.880 109 N HN 0.397 nan 8.380 nan 0.000 0.648 110 S N -2.158 113.581 115.700 0.065 0.000 2.811 110 S HA 0.430 4.863 4.470 -0.060 0.000 0.311 110 S C -0.153 174.551 174.600 0.172 0.000 1.152 110 S CA -0.518 57.724 58.200 0.070 0.000 0.864 110 S CB 1.119 64.332 63.200 0.022 0.000 1.226 110 S HN 0.353 nan 8.310 nan 0.000 0.541 111 D N 1.296 121.762 120.400 0.111 0.000 2.133 111 D HA -0.023 4.581 4.640 -0.060 0.000 0.195 111 D C 1.934 178.438 176.300 0.340 0.000 0.997 111 D CA 1.992 56.121 54.000 0.216 0.000 0.840 111 D CB -0.712 40.169 40.800 0.135 0.000 0.947 111 D HN 0.710 nan 8.370 nan 0.000 0.452 112 A N 0.380 123.305 122.820 0.174 0.000 2.209 112 A HA -0.082 4.202 4.320 -0.060 0.000 0.212 112 A C 1.025 178.645 177.584 0.059 0.000 1.158 112 A CA 0.751 52.856 52.037 0.113 0.000 0.742 112 A CB 0.056 19.084 19.000 0.046 0.000 0.790 112 A HN -0.001 nan 8.150 nan 0.000 0.472 113 D N -1.560 118.867 120.400 0.046 0.000 2.358 113 D HA 0.150 4.754 4.640 -0.060 0.000 0.224 113 D C -0.920 175.069 176.300 -0.519 0.000 1.123 113 D CA 0.283 54.142 54.000 -0.234 0.000 0.833 113 D CB 0.042 40.651 40.800 -0.319 0.000 0.946 113 D HN 0.589 nan 8.370 nan 0.000 0.505 114 W N 0.224 121.462 121.300 -0.104 0.000 2.998 114 W HA 0.365 4.933 4.660 -0.154 0.000 0.335 114 W C -0.232 175.999 176.519 -0.480 0.000 1.110 114 W CA -0.855 56.271 57.345 -0.364 0.000 1.230 114 W CB 1.610 30.826 29.460 -0.407 0.000 1.405 114 W HN -0.398 nan 8.180 nan 0.000 0.493 115 S N 2.652 118.122 115.700 -0.383 0.000 2.756 115 S HA 0.393 4.827 4.470 -0.060 0.000 0.303 115 S C -0.134 174.214 174.600 -0.421 0.000 1.135 115 S CA -0.550 57.456 58.200 -0.322 0.000 1.066 115 S CB 0.121 63.225 63.200 -0.160 0.000 1.008 115 S HN 0.356 nan 8.310 nan 0.000 0.482 116 F N 3.374 123.294 119.950 -0.051 0.000 2.615 116 F HA 0.438 4.877 4.527 -0.147 0.000 0.297 116 F C 1.635 177.440 175.800 0.007 0.000 1.124 116 F CA 0.655 58.623 58.000 -0.053 0.000 1.451 116 F CB 0.359 39.295 39.000 -0.106 0.000 1.103 116 F HN 0.740 nan 8.300 nan 0.000 0.569 117 G N -1.486 107.378 108.800 0.108 0.000 2.377 117 G HA2 0.387 4.311 3.960 -0.060 0.000 0.297 117 G HA3 0.387 4.311 3.960 -0.060 0.000 0.297 117 G C -0.184 174.743 174.900 0.045 0.000 1.547 117 G CA -0.989 44.161 45.100 0.083 0.000 0.833 117 G HN -0.029 nan 8.290 nan 0.000 0.583 118 R N -0.823 119.697 120.500 0.033 0.000 3.953 118 R HA -0.223 4.081 4.340 -0.060 0.000 0.340 118 R C 1.471 177.776 176.300 0.008 0.000 1.195 118 R CA 1.672 57.784 56.100 0.020 0.000 0.929 118 R CB -1.570 28.744 30.300 0.022 0.000 1.402 118 R HN 2.649 nan 8.270 nan 0.000 0.540 119 G N 0.300 109.099 108.800 -0.000 0.000 2.160 119 G HA2 -0.376 3.548 3.960 -0.060 0.000 0.251 119 G HA3 -0.376 3.548 3.960 -0.060 0.000 0.251 119 G C 0.104 174.996 174.900 -0.013 0.000 1.008 119 G CA 0.751 45.844 45.100 -0.012 0.000 0.724 119 G HN 0.407 nan 8.290 nan 0.000 0.514 120 R N -0.289 120.206 120.500 -0.009 0.000 2.598 120 R HA 0.693 4.997 4.340 -0.060 0.000 0.279 120 R C 0.220 176.510 176.300 -0.018 0.000 0.984 120 R CA 0.004 56.102 56.100 -0.004 0.000 0.999 120 R CB 1.467 31.773 30.300 0.010 0.000 1.114 120 R HN 0.491 nan 8.270 nan 0.000 0.493 121 A N 2.214 125.031 122.820 -0.005 0.000 2.654 121 A HA 0.222 4.506 4.320 -0.060 0.000 0.345 121 A C 0.133 177.725 177.584 0.013 0.000 1.368 121 A CA -0.563 51.475 52.037 0.001 0.000 0.895 121 A CB 0.289 19.306 19.000 0.028 0.000 1.143 121 A HN 0.847 nan 8.150 nan 0.000 0.490 122 E N 0.815 120.991 120.200 -0.040 0.000 2.204 122 E HA -0.126 4.188 4.350 -0.060 0.000 0.194 122 E C 0.468 177.028 176.600 -0.066 0.000 0.989 122 E CA 1.336 57.696 56.400 -0.068 0.000 0.824 122 E CB -0.286 29.367 29.700 -0.078 0.000 0.756 122 E HN 0.785 nan 8.360 nan 0.000 0.477 123 F N -0.192 119.847 119.950 0.147 0.000 2.234 123 F HA -0.068 4.518 4.527 0.098 0.000 0.299 123 F C 1.739 177.580 175.800 0.068 0.000 1.087 123 F CA 0.500 58.559 58.000 0.098 0.000 1.340 123 F CB -0.354 38.714 39.000 0.112 0.000 1.031 123 F HN 0.055 nan 8.300 nan 0.000 0.500 124 L N -0.128 121.228 121.223 0.222 0.000 2.072 124 L HA -0.099 4.204 4.340 -0.060 0.000 0.205 124 L C 2.654 179.579 176.870 0.092 0.000 1.079 124 L CA 2.176 57.098 54.840 0.137 0.000 0.752 124 L CB -1.754 40.366 42.059 0.102 0.000 0.906 124 L HN 0.302 nan 8.230 nan 0.000 0.436 125 T N -4.134 110.465 114.554 0.074 0.000 3.085 125 T HA 0.188 4.501 4.350 -0.060 0.000 0.263 125 T C 1.519 176.250 174.700 0.052 0.000 1.127 125 T CA 0.650 62.780 62.100 0.049 0.000 1.103 125 T CB -0.085 68.802 68.868 0.033 0.000 0.921 125 T HN 0.430 nan 8.240 nan 0.000 0.510 126 G N 1.295 110.140 108.800 0.075 0.000 2.179 126 G HA2 -0.264 3.660 3.960 -0.060 0.000 0.260 126 G HA3 -0.264 3.660 3.960 -0.060 0.000 0.260 126 G C 0.568 175.499 174.900 0.052 0.000 0.977 126 G CA 0.325 45.469 45.100 0.074 0.000 0.641 126 G HN 0.499 nan 8.290 nan 0.000 0.533 127 D N -0.123 120.296 120.400 0.032 0.000 2.221 127 D HA 0.013 4.617 4.640 -0.060 0.000 0.204 127 D C 1.394 177.693 176.300 -0.001 0.000 0.982 127 D CA 1.021 55.026 54.000 0.007 0.000 0.857 127 D CB 0.211 41.007 40.800 -0.007 0.000 0.934 127 D HN 0.504 nan 8.370 nan 0.000 0.475 128 L N 0.088 121.321 121.223 0.017 0.000 2.370 128 L HA 0.323 4.627 4.340 -0.060 0.000 0.266 128 L C 0.186 177.198 176.870 0.237 0.000 1.002 128 L CA -0.901 53.978 54.840 0.065 0.000 0.818 128 L CB 2.837 44.830 42.059 -0.110 0.000 1.325 128 L HN -0.332 nan 8.230 nan 0.000 0.418 129 V N 0.000 120.029 119.914 0.192 0.000 2.409 129 V HA 0.000 4.084 4.120 -0.060 0.000 0.244 129 V CA 0.000 62.378 62.300 0.129 0.000 1.235 129 V CB 0.000 31.856 31.823 0.054 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556